N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2,5-dioxo-1-propylimidazolidin-4-yl)acetamide

• ChemBase ID: 406832
• Molecular Formular: C15H17N5O4
• Molecular Mass: 331.32658
• Monoisotopic Mass: 331.12805405
• SMILES: N1(C(=O)NC(C1=O)CC(=O)NCc1cc2c(non2)cc1)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C15H17N5O4/c1-2-5-20-14(22)12(17-15(20)23)7-13(21)16-8-9-3-4-10-11(6-9)19-24-18-10/h3-4,6,12H,2,5,7-8H2,1H3,(H,16,21)(H,17,23)
• InChIKey: DXTNZLUENRSUIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2,5-dioxo-1-propylimidazolidin-4-yl)acetamide
• IUPAC Traditional name: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2,5-dioxo-1-propylimidazolidin-4-yl)acetamide
• Synonyms: N-(2,1,3-benzoxadiazol-5-ylmethyl)-2-(2,5-dioxo-1-propylimidazolidin-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.32552
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.07096689
• LogD (pH = 7.4): 0.07091657
• Log P: 0.07096753
• Molar Refractivity: 83.153 cm^3
• Polarizability: 32.522575 Å^3
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.03
• LOG S: -2.9
• Polar Surface Area: 117.43 Å^2
• Rotatable Bonds: 6